Abstract:
We investigated the electronic structure of three recently discovered Zintl-phase hydrides: SrAl2H2, Ca3SnH2, and Ca5Sn3H. The energy bands and the total and partial densities of states were computed by means of the full-potential linearized augmented-plane-wave method. We found the SrAl2H2 and Ca5Sn3H hydrides are metallic and Ca3SnH2 is a small-gap semiconductor. We analyzed the chemical bonding features of this series of compounds. (C) 2004 Wiley Periodicals, Inc.